14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H40FN5O6S — CID 77463026

About 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 77463026) has the molecular formula C35H40FN5O6S and a molecular weight of 677.80 g/mol. Its IUPAC name is 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 77463026
• Molecular Formula: C35H40FN5O6S
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.27
• IUPAC Name: 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC(N)C(=O)N2CC(Oc4nc5cc(F)ccc5c5ccccc45)CC2C(=O)N3)CC1
• InChI: InChI=1S/C35H40FN5O6S/c1-34(15-16-34)48(45,46)40-33(44)35-19-21(35)9-5-3-2-4-6-12-27(37)32(43)41-20-23(18-29(41)30(42)39-35)47-31-26-11-8-7-10-24(26)25-14-13-22(36)17-28(25)38-31/h5,7-11,13-14,17,21,23,27,29H,2-4,6,12,15-16,18-20,37H2,1H3,(H,39,42)(H,40,44)
• InChIKey: FVNZRGJTHOVFIP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 160.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 77463026) is 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC(N)C(=O)N2CC(Oc4nc5cc(F)ccc5c5ccccc45)CC2C(=O)N3)CC1.

What is the InChIKey of 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FVNZRGJTHOVFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O6S/c1-34(15-16-34)48(45,46)40-33(44)35-19-21(35)9-5-3-2-4-6-12-27(37)32(43)41-20-23(18-29(41)30(42)39-35)47-31-26-11-8-7-10-24(26)25-14-13-22(36)17-28(25)38-31/h5,7-11,13-14,17,21,23,27,29H,2-4,6,12,15-16,18-20,37H2,1H3,(H,39,42)(H,40,44).

What are the key properties of 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 677.80 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 77463026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).